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作 者:孟令昀 肖长芳 胡濛 孙飏炀 王群博 姚一博[1] MENG Lingyun;XIAO Changfang;HU Meng;SUN Yangyang;WANG Qunbo;YAO Yibo(Dept.of Anorectal,Longhua Hospital Affiliated to Shanghai University of Traditional Chinese Medicine,Shanghai 200032,China)
机构地区:[1]上海中医药大学附属龙华医院肛肠科,上海200032
出 处:《中国医院用药评价与分析》2023年第12期1416-1421,共6页Evaluation and Analysis of Drug-use in Hospitals of China
基 金:国家自然科学基金资助项目(No.82174373,81603625);上海中医药大学杏林学者及追踪计划项目(No.RC-2017-02-08);上海市临床重点专科项目(No.shslczdzk04301);中医药流派发展高地建设——海派中医流派传承延伸计划项目[No.ZY(2021-2023)-0209];全国中医学术流派传承工作室第二轮建设项目(No.国中医药人教函[2019]62号);第七批全国名老中医药专家学术经验继承人项目。
摘 要:目的:利用网络药理学及分子对接探讨枳实-杏仁药对治疗便秘的作用机制。方法:在中药系统药理学数据库与分析平台、GeneCards、OMIM、PharmGKB、TTD、DrugBank、R软件4.1.1、STRING和Cytoscape 3.8.2等平台筛选药对有效成分与便秘的共有靶点、绘制蛋白质-蛋白质相互作用网络图,从而得出主要有效成分和核心共有靶点。再利用Autodock软件将最终获得的药对主要成分与便秘疾病核心共有靶点进行分子对接,通过两者的关联性及结合亲密度分析枳实-杏仁药对治疗便秘的作用机制。结果:枳实-杏仁药对主要包含41个活性成分,对应82个靶点;获得便秘靶点1526个,药对对应靶点与便秘作用靶点相互匹配后,最后取得60个共有靶点;药对有效成分进一步筛选后最终得到33个有效成分。枳实-杏仁药对中的木犀草素、甘草酚等活性成分作用于便秘疾病丝裂原激活的蛋白激酶1、糖原合成酶激酶3β等靶点蛋白,并通过干预磷脂酰肌醇3激酶-蛋白激酶B、雌激素信号等信号通路发挥作用。分子对接显示,有效成分与共有靶点的结合效果较好。结论:本研究为进一步探讨枳实-杏仁药对治疗便秘提供了理论参考。OBJECTIVE:To probe into the mechanism of fructus aurantii immaturus-almond in the treatment of constipation based on network pharmacology and molecular docking.METHODS:Traditional Chinese medicine systems pharmacology database and analysis platform,GeneCards,OMIM,PharmGKB,TTD,DrugBank,R Software 4.1.1,STRING and Cytoscape 3.8.2 were used to screen the common targets of fructus aurantii immaturus-almond and constipation and design the protein-protein interaction network.The main active components and core common targets were obtained.Autodock software was used to perform molecular docking between the main components of final drug pair and the core common targets of constipation,and the mechanism of fructus aurantii immaturus and almond drug in the treatment of constipation was analyzed through the correlation and binding intimacy between the two.RESULTS:Fructus aurantii immaturus-almond contained 41 active components and 82 targets.Totally 1526 constipation targets were obtained,after matching the corresponding target of drug pair with the target of constipation action,60 common targets were obtained.After further screening of the active ingredients,33 active ingredients were obtained.Active components such as luteolin and glycyrol act on target proteins such as mitogen-activated protein kinase 1 and glycogen synthase kinase-3βin constipation,and play a role by interfering with signaling pathways such as phosphatidylinositol 3 kinase-protein kinase B and estrogen signaling.Molecular docking showed that the binding effect of active components and common targets was better.CONCLUSIONS:This study provides a theoretical reference for further discussion on fructus aurantii immaturus-almond in the treatment of constipation.
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